4,4,5,5,5-Pentafluoro-1-pentanethiol CAS#: 148757-88-4; ChemWhat Code: 71320
Identification
| Product Name | 4,4,5,5,5-Pentafluoro-1-pentanethiol |
| IUPAC Name | 4,4,5,5,5-pentafluoropentane-1-thiol |
| Molecular Structure |  |
| CAS Registry Number | 148757-88-4 |
| EINECS Number | No data available |
| MDL Number | MFCD07368915 |
| Beilstein Registry Number | No data available |
| Synonyms | 4,4,5,5,5-pentafluoro-1-pentanethiol, 4,4,5,5,5-pentafluoropentane-1-thiol, 4,4,5,5,5-pentafluoropentan-1-thiol, (4,4,5,5,5)-pentafluoropentanthiol, 4,4,5,5,5-pentafluoropentylthiol, 4,4,5,5,5-pentafluoropentylmercaptan |
| Molecular Formula | C5H7F5S |
| Molecular Weight | 194.166 |
| InChI | InChI=1S/C5H7F5S/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2 |
| InChI Key | OZRFWLLFSGXBOH-UHFFFAOYSA-N |
| Canonical SMILES | C(CC(C(F)(F)F)(F)F)CS |
| Patent Information |
| No data available |
Physical Data
| Appearance | Colorless to pale yellow liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 64 | hexane |
| 55 – 57 | ethanol |
| 62 – 63 | aq. ethanol |
| 63 – 64 | benzene, petroleum ether |
| Boiling Point, °C |
| 112 – 114 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| Chemical shifts | 1H | CDCl3 | |
| Chemical shifts | 13C | CDCl3 | |
| Spin-spin coupling constants | CDCl3 | 1H-1H | |
| Spin-spin coupling constants | CDCl3 | 19F-13C. |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | neat (no solvent) | 3389 – 1012 cm**(-1) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With 2,2-dimethoxy-2-phenylacetophenone In chloroform at 20℃; for 5h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; UV-irradiation; Experimental Procedure Synthesis of compound 11 (1 eg. CF<sub>a</sub>CF?(CH?)aSH, 0.02 eg. photoinitiator, CHC UV) Synthesis of compound 11 (1 eg. CFaCF?(CH?)aSH, 0.02 eg. photoinitiator, CHC UV) A 5 ml flask was charged with alkene 9 (133 mg, 0.28 mmol), thiol CF3CF2(CH2)3SH (54 mg, 0.28 mmol), 2,2-dimethoxy-2-phenyl-acetophenone (2 mg, 0.006 mmol) and CHCI3 (133 μΙ) and purged with nitrogen atmosphere. The mixture was stirred at room temperature and irradiated with UV black light for 5 h (λ = 365-368 nm, 15W). The resulting product was purified by silica gel column chromatography (AcOEt/heptane 1 :8). A slightly yellowish oil was obtained (100 mg, 54%). | 54% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD 3900/kg |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 194.169 |
| logP | 3.904 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 38.8 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4,4,5,5,5-Pentafluoro-1-pentanethiol CAS#: 148757-88-4 used as an intermediate of Fulvestrant. |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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